(3R)-3-(5-bromo-2-fluorophenyl)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-methylbutan-1-ol

C15H20BrF3O2S — CID 58563006

IUPAC(3R)-3-(5-bromo-2-fluorophenyl)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-methylbutan-1-ol
SMILESCC(C)(C)[S@@](=O)C[C@](C)(c1cc(Br)ccc1F)C(F)(F)CO
InChIInChI=1S/C15H20BrF3O2S/c1-13(2,3)22(21)9-14(4,15(18,19)8-20)11-7-10(16)5-6-12(11)17/h5-7,20H,8-9H2,1-4H3/t14-,22+/m1/s1
InChIKeyTXUXDQIXWNVQSV-PEBXRYMYSA-N
MW401.29 g/mol
LogP4.02
Rot. Bonds5

About (3R)-3-(5-bromo-2-fluorophenyl)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-methylbutan-1-ol

(3R)-3-(5-bromo-2-fluorophenyl)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-methylbutan-1-ol (PubChem CID 58563006) has the molecular formula C15H20BrF3O2S and a molecular weight of 401.29 g/mol. Its IUPAC name is (3R)-3-(5-bromo-2-fluorophenyl)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-methylbutan-1-ol.

Molecular Properties

Compound Name(3R)-3-(5-bromo-2-fluorophenyl)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-methylbutan-1-ol
PubChem CID58563006
Molecular FormulaC15H20BrF3O2S
Molecular Weight401.29 g/mol
Exact Mass400.03
IUPAC Name(3R)-3-(5-bromo-2-fluorophenyl)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-methylbutan-1-ol
SMILESCC(C)(C)[S@@](=O)C[C@](C)(c1cc(Br)ccc1F)C(F)(F)CO
InChIInChI=1S/C15H20BrF3O2S/c1-13(2,3)22(21)9-14(4,15(18,19)8-20)11-7-10(16)5-6-12(11)17/h5-7,20H,8-9H2,1-4H3/t14-,22+/m1/s1
InChIKeyTXUXDQIXWNVQSV-PEBXRYMYSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R)-3-(5-bromo-2-fluorophenyl)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-methylbutan-1-ol with MolForge

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Related Compounds

(3R)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-(2-fluorophenyl)-3-methylbutan-1-ol
CID 147537603
(4S)-4-(5-bromo-2-fluorophenyl)-5-[(S)-tert-butylsulfinyl]-3,3,4-trimethylpentan-2-one
CID 58082751
3-amino-3-(5-bromo-2-fluorophenyl)-2,2-difluorobutan-1-ol
CID 66666062
[[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butylsulfanium
CID 152885106
N-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-chloroacetamide
CID 66665738
2-(5-bromo-2-fluorophenyl)-2,2-difluoroethanol
CID 116841188
4-amino-4-(5-bromo-2-fluorophenyl)-2,2-difluoropentan-1-ol
CID 71742847
N-[2-(5-bromo-2-fluorophenyl)-4-fluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90375303
(1R)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol
CID 172687592
1-(5-bromo-2-fluorophenyl)-1,1-difluoro-2-methylpropan-2-amine
CID 116839454
3-(5-bromo-2-fluorophenyl)-3,3-difluoro-2,2-dimethylpropan-1-amine
CID 116839684
1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]propan-2-one
CID 115235320

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-bromo-2-fluorophenyl)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-methylbutan-1-ol?
The IUPAC name of (3R)-3-(5-bromo-2-fluorophenyl)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-methylbutan-1-ol (CID 58563006) is (3R)-3-(5-bromo-2-fluorophenyl)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-methylbutan-1-ol.
What is the SMILES notation for (3R)-3-(5-bromo-2-fluorophenyl)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-methylbutan-1-ol?
The canonical SMILES for (3R)-3-(5-bromo-2-fluorophenyl)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-methylbutan-1-ol is CC(C)(C)[S@@](=O)C[C@](C)(c1cc(Br)ccc1F)C(F)(F)CO.
What is the InChIKey of (3R)-3-(5-bromo-2-fluorophenyl)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-methylbutan-1-ol?
The InChIKey is TXUXDQIXWNVQSV-PEBXRYMYSA-N. The full InChI is InChI=1S/C15H20BrF3O2S/c1-13(2,3)22(21)9-14(4,15(18,19)8-20)11-7-10(16)5-6-12(11)17/h5-7,20H,8-9H2,1-4H3/t14-,22+/m1/s1.
What are the key properties of (3R)-3-(5-bromo-2-fluorophenyl)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-methylbutan-1-ol?
(3R)-3-(5-bromo-2-fluorophenyl)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-methylbutan-1-ol has a molecular weight of 401.29 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-bromo-2-fluorophenyl)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-methylbutan-1-ol is sourced from PubChem (CID 58563006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).